[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H30O3 — CID 11792463

IUPAC[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CCc2c(ccc3c2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1
InChIInChI=1S/C23H30O3/c1-14(13-24)21-8-9-22-20-6-4-16-12-17(26-15(2)25)5-7-18(16)19(20)10-11-23(21,22)3/h4,6,13-14,17,21-22H,5,7-12H2,1-3H3/t14-,17+,21-,22+,23-/m1/s1
InChIKeyQEEIWRIKSKZSBK-KNGGYYDDSA-N
MW354.49 g/mol
LogP4.39
Rot. Bonds3

About [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11792463) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11792463
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CCc2c(ccc3c2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1
InChIInChI=1S/C23H30O3/c1-14(13-24)21-8-9-22-20-6-4-16-12-17(26-15(2)25)5-7-18(16)19(20)10-11-23(21,22)3/h4,6,13-14,17,21-22H,5,7-12H2,1-3H3/t14-,17+,21-,22+,23-/m1/s1
InChIKeyQEEIWRIKSKZSBK-KNGGYYDDSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100889173
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
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CID 20625345
(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10619946
[5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate
CID 6612704
[(3S,10S,13R)-17-[(E,2S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6432813
[(3S,10S,13R,14R,17S)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162915384
(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
CID 163110666
4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
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[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
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[17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] acetate
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[(10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57373494

Frequently Asked Questions

What is the IUPAC name of [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 11792463) is [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CCc2c(ccc3c2CC[C@]2(C)[C@@H]([C@H](C)C=O)CC[C@@H]32)C1.
What is the InChIKey of [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is QEEIWRIKSKZSBK-KNGGYYDDSA-N. The full InChI is InChI=1S/C23H30O3/c1-14(13-24)21-8-9-22-20-6-4-16-12-17(26-15(2)25)5-7-18(16)19(20)10-11-23(21,22)3/h4,6,13-14,17,21-22H,5,7-12H2,1-3H3/t14-,17+,21-,22+,23-/m1/s1.
What are the key properties of [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 354.49 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11792463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).